4-{[(3S)-3-aminopiperidin-1-yl]sulfonyl}-N-(2,2-difluoroethyl)benzamide

• ChemBase ID: 863493
• Molecular Formular: C14H19F2N3O3S
• Molecular Mass: 347.3807664
• Monoisotopic Mass: 347.11151892
• SMILES: S(=O)(=O)(N1C[C@@H](N)CCC1)c1ccc(C(=O)NCC(F)F)cc1
• Canonical SMILES: FC(CNC(=O)c1ccc(cc1)S(=O)(=O)N1CCC[C@@H](C1)N)F
• InChI: InChI=1S/C14H19F2N3O3S/c15-13(16)8-18-14(20)10-3-5-12(6-4-10)23(21,22)19-7-1-2-11(17)9-19/h3-6,11,13H,1-2,7-9,17H2,(H,18,20)/t11-/m0/s1
• InChIKey: JZCHUJIXXVIWTL-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3S)-3-aminopiperidin-1-yl]sulfonyl}-N-(2,2-difluoroethyl)benzamide
• IUPAC Traditional name: 4-[(3S)-3-aminopiperidin-1-ylsulfonyl]-N-(2,2-difluoroethyl)benzamide
• Synonyms: 4-{[(3S)-3-amino-1-piperidinyl]sulfonyl}-N-(2,2-difluoroethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.909204
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.740254
• LogD (pH = 7.4): -1.7170519
• Log P: 0.23586155
• Molar Refractivity: 81.7058 cm^3
• Polarizability: 31.73085 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.81
• LOG S: -2.42
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3